Materials Data on Sr7Mn4O15 by Materials Project

Abstract

Sr7Mn4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.21 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–O bond distances ranging from 1.86–2.10 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Mn–O bond distances ranging from 1.86–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn4+ atom. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms.